Project name: 45253acac0a4906

Status: done

Started: 2025-12-26 11:53:59
Chain sequence(s) A: HMVTRYNEDGEQLFRGKTADQMTDLDKMQYMVDQEMLSNGKLSENFIQQMYVYGYRVDESGMVYKD
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:32)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/45253acac0a4906/tmp/folded.pdb                (00:02:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:18)
Show buried residues
Minimal score value
-3.2833
Maximal score value
2.2927
Average score
-1.101
Total score value
-72.6657
Download the table (csv)

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
1 H A 0.0555
2 M A 0.9077
3 V A 1.4478
4 T A -0.0320
5 R A -1.4522
6 Y A -1.2495
7 N A -2.4056
8 E A -3.0262
9 D A -3.2833
10 G A -2.6514
11 E A -2.8022
12 Q A -2.1663
13 L A -1.4215
14 F A -1.4964
15 R A -2.4584
16 G A -1.8504
17 K A -2.2192
18 T A -1.9894
19 A A -1.9266
20 D A -2.4095
21 Q A -2.4863
22 M A -2.0817
23 T A -1.7376
24 D A -2.3373
25 L A -1.0819
26 D A -1.5220
27 K A -1.7410
28 M A -0.7518
29 Q A 0.0000
30 Y A -0.6941
31 M A -0.0000
32 V A 0.0000
33 D A -0.3022
34 Q A -0.3465
35 E A -0.6240
36 M A -0.4070
37 L A 0.5386
38 S A -0.4265
39 N A -1.2354
40 G A -1.2077
41 K A -2.0386
42 L A -1.4428
43 S A -1.9592
44 E A -2.8422
45 N A -2.4461
46 F A -1.2913
47 I A -0.8427
48 Q A -1.3748
49 Q A -0.7035
50 M A 0.0000
51 Y A 1.1054
52 V A 2.2927
53 Y A 1.6277
54 G A 0.1238
55 Y A 0.0000
56 R A -1.1134
57 V A -0.7628
58 D A -1.4120
59 E A -2.0372
60 S A -1.0975
61 G A 0.0000
62 M A -0.0892
63 V A 0.0000
64 Y A -0.8681
65 K A -2.2730
66 D A -2.3474
Download PDB file
View in 3Dmol

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is likely a peptide. Results may be inaccurate. The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.9204 2.2099 View CSV PDB
4.5 -1.0384 2.2099 View CSV PDB
5.0 -1.1845 2.2099 View CSV PDB
5.5 -1.336 2.2099 View CSV PDB
6.0 -1.4683 2.2099 View CSV PDB
6.5 -1.5627 2.2099 View CSV PDB
7.0 -1.6162 2.2099 View CSV PDB
7.5 -1.64 2.2097 View CSV PDB
8.0 -1.6452 2.2092 View CSV PDB
8.5 -1.6348 2.2077 View CSV PDB
9.0 -1.6064 2.203 View CSV PDB